Isoamyl isothiocyanate (CAS 628-03-5) — formula C6H11NS, molecular weight 129.06 g/mol; category food flavors.
Isoamyl isothiocyanate (CAS 628-03-5) is a food flavors. Its molecular formula C6H11NS comprises 6 C, 11 H, 1 N, 1 S atoms. Its molecular weight is about 129.06 g/mol. Reported physicochemical data: boiling point around 183.00 to 184.00 °C. @ 760.00 mm Hg, LogP about 3.3. Flavors are used to provide or enhance aroma in food and beverages, and must comply with food flavoring regulations. Widely used in beverages, confectionery, baking, dairy and convenience foods to build or complement flavor profiles. As a sourcing and distribution partner we help locate and compare this item across domestic and cross-border channels, arranging samples and batch orders with full COA and compliance files.
| CAS Number | 628-03-5 |
|---|---|
| Molecular Formula | C6H11NS |
| Molecular Weight | 129.06 g/mol |
| Boiling Point | 183.00 to 184.00 °C. @ 760.00 mm Hg |
| LogP | 3.3 |
| Packaging | 25/50kg woven bags, 20/25/50kg fibre drums, 200kg plastic drums, 1000kg IBC (subject to order confirmation) |
| Applications | confectionery, baking, dairy and convenience foods to build or complement flavor profiles. As a sourcing and distribution partner we can help locate and compare this item across domestic and cross-border channels, with COA and compliance files provided before ordering |
| Category | Flavors |
Documented applications: confectionery, baking, dairy and convenience foods to build or complement flavor profiles. As a sourcing and distribution partner we can help locate and compare this item across domestic and cross-border channels, with COA and compliance files provided before ordering.
Isoamyl isothiocyanate is a flavoring compound with CAS registry number 628-03-5 and molecular formula C6H11NS (molecular weight 129.06 g/mol), belonging to the food flavors segment of chemical raw materials.
CAS number: 628-03-5
Its molecular formula C6H11NS comprises 6 C, 11 H, 1 N, 1 S atoms.
Also known as: Isoamyl isothiocyanate · 异硫氰酸异戊酯
Category: food flavors
The CAS registry number of Isoamyl isothiocyanate is 628-03-5.
Molecular formula C6H11NS, molecular weight 129.06 g/mol.
It is also registered under: Isoamyl isothiocyanate, 异硫氰酸异戊酯.
Recorded applications: confectionery, baking, dairy and convenience foods to build or complement flavor profiles. As a sourcing and distribution partner we can help locate and compare this item across domestic and cross-border channels, with COA and compliance files provided before ordering.
Category: Flavors.
Packaging is agreed per order, from lab-scale packs to bulk, and confirmed with each order rather than fixed on the page. A Certificate of Analysis (COA) ships with every batch and MSDS is available; where the end use carries a regulatory limit (food contact, pharmaceutical or cosmetic), state the standard at enquiry and the grade is set against it.
Independent reference data for Isoamyl isothiocyanate (CAS 628-03-5), compiled from public chemistry databases.
| CAS Registry Number | 628-03-5 |
|---|---|
| PubChem CID | 79086 |
| Molecular formula | C6H11NS |
| Molecular weight | 129.06 g/mol |
| IUPAC name | 1-isothiocyanato-3-methylbutane |
| InChIKey | JATNWMBUDXLMEO-UHFFFAOYSA-N |
| UNII (FDA) | HLP916O2C9 |
| FEMA number | 4423 |
| JECFA number | 1887 |
| Molecular Weight | 129.23 |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 129.06122053 |
| Monoisotopic Mass | 129.06122053 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 8 |
| Boiling Point | 183.00 to 184.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 80-82 °C (12 mm Hg) |
| Density | 0.939-0.945 |
| Refractive Index | 1.493-1.499 |
3-Methylbutyl isothiocyanate; 1-Isothiocyanato-3-methylbutane; isoamyl isothiocyanate; Butane, 1-isothiocyanato-3-methyl-; UNII-HLP916O2C9; HLP916O2C9; ISOPENTYL ISOTHIOCYANATE; FEMA NO. 4423; DTXSID00211876; ISOAMYL ISOTHIOCYANATE [FHFI]; ISOTHIOCYANIC ACID, ISOPENTYL ESTER; RefChem:148999; DTXCID30134367; JATNWMBUDXLMEO-UHFFFAOYSA-N; 628-03-5; 3-methylbutylisothiocyanate
| Regulatory & Food Contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Green ">RS 952-JECFA 69/123 ">FAS 60-JECFA 69/625 |
|---|
| Reported hazard statements | H226 (66.7%), H302 (66.7%), H312 (66.7%), H315 (100%), H317 (66.7%), H318 (66.7%), H319 (33.3%), H332 (66.7%) |
|---|
H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Isoamyl isothiocyanate is identified by CAS 628-03-5, molecular formula C6H11NS and molecular weight 129.06 g/mol. UNII HLP916O2C9; InChIKey JATNWMBUDXLMEO-UHFFFAOYSA-N. Boiling Point: 183.00 to 184.00 °C. @ 760.00 mm Hg; Boiling Point: 80-82 °C (12 mm Hg); Density: 0.939-0.945.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 异硫氰酸异戊酯